An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

CORC > 力学研究所 > 中国科学院力学研究所 > 高温气体动力学国家重点实验室

	An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure
	Wang ZD; Cheng ZJ; Yuan WH; Cai JH; Zhang LD; Zhang F; Qi F; Wang J(王晶)
刊名	COMBUSTION AND FLAME
	2012-07-01
通讯作者邮箱	fqi@ustc.edu.cn
卷号	159 期号:7 页码:2243-2253
关键词	Cyclohexane pyrolysis Synchrotron VUV photoionization mass spectrometry Kinetic modeling 1-Hexene Benzene formation Photoionization Cross-Sections Synchrotron Vuv Photoionization Low-Temperature Oxidation Mass-Spectrometry Propargyl Radicals Shock-Tube Thermal-Decomposition Hydrocarbon Growth Organic-Molecules Reaction Pathways
ISSN号	0010-2180
通讯作者	Qi, F ; Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.
产权排序	[Wang, Zhandong;Cheng, Zhanjun; Yuan, Wenhao; Cai, Jianghuai; Zhang, Lidong; Zhang, Feng; Qi, Fei] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China; [Wang, Zhandong; Cheng, Zhanjun; Yuan, Wenhao; Cai, Jianghuai; Qi, Fei] Univ Sci & Technol China, State Key Lab Fire Sci, Hefei 230026, Anhui, Peoples R China; [Wang, Jing] Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China
合作状况	国内
中文摘要	The pyrolysis of cyclohexane at low pressure (40 mbar) was studied in a plug flow reactor from 950 to 1520 K by synchrotron VUV photoionization mass spectrometry. More than 30 species were identified by measurement of photoionization efficiency (PIE) spectra, including some radicals like methyl, propargyl, allyl and cyclopentadienyl radicals, and stable products (e.g., 1-hexene, benzene and some aromatics). Among all the products, 1-hexene is formed at the lowest temperature, indicating that the isomerization of cyclohexane to 1-hexene is the dominant initial decomposition channel under the condition of our experiment. We built a kinetic model including 148 species and 557 reactions to simulate the experimental results. The model satisfactorily reproduced the mole fraction profiles of most pyrolysis products. The rate of production (ROP) analysis at 1360 and 1520 K shows that cyclohexane is consumed mainly through two reaction sequences: cyclohexane -> 1-hexene -> allyl radical + n-propyl radical, and cyclohexane -> cyclohexyl -> radical hex-5-en-1-yl radical that further decomposes to 1,3-butadiene via hex-1-en-3-yl and but-3-en-1-yl radicals. Besides the stepwise dehydrogenation of cyclohexane, C3 + C3 channels, i.e. C3H3 + C3H3 and C3H3 + aC(3)H(5) also have important contribution to benzene formation. The simulation reveals that C3H3 + C3H3 = phenyl + H reaction is the key step for other aromatics formation, i.e. toluene, phenylacetylene, styrene, ethylbenzene and indene in this work.
学科主题	实验流体力学
分类号	一类
收录类别	SCI ; EI
资助信息	Authors are grateful for the reviewers' insightful suggestions and the funding support from National Basic Research Program of China (973 Program) (2012CB719701), Natural Science Foundation of China (10979067 and 50925623), and Chinese Academy of Sciences.
原文出处	http://dx.doi.org/10.1016/j.combustflame.2012.02.019
语种	英语
WOS记录号	WOS:000304213700003
公开日期	2013-01-18
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/46550]
专题	力学研究所_高温气体动力学国家重点实验室
推荐引用方式 GB/T 7714	Wang ZD,Cheng ZJ,Yuan WH,et al. An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure[J]. COMBUSTION AND FLAME,2012,159(7):2243-2253.
APA	Wang ZD.,Cheng ZJ.,Yuan WH.,Cai JH.,Zhang LD.,...&王晶.(2012).An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure.COMBUSTION AND FLAME,159(7),2243-2253.
MLA	Wang ZD,et al."An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure".COMBUSTION AND FLAME 159.7(2012):2243-2253.